6,6'-[1,2-Ethenediylbis[(3-sulfo-4,1-phenylene)-2,1-diazenediyl]]bis[4-amino-5-hydroxy-1,3-naphthalenedisulfonic acid]
Basic information
- CAS
63957-60-8- Standard SMILES
Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(N=Nc3ccc(C=Cc4ccc(N=Nc5ccc6c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c6c5O)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)c(O)c12- InChIKey
TWBAPOAFCXPIPX-UHFFFAOYSA-N- Molecular formula
- C34H26N6O20S6
- Average molar mass
- 1,031 g/mol
- Monoisotopic mass
- 1,029.9526143
Names & identifiers
- Preferred name
- 6,6'-[1,2-Ethenediylbis[(3-sulfo-4,1-phenylene)-2,1-diazenediyl]]bis[4-amino-5-hydroxy-1,3-naphthalenedisulfonic acid]
- IUPAC
- 4-amino-6-[[4-[2-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
Names & synonyms
63957-60-8RefChem:3059956,6'-(1,2-Ethenediylbis((3-sulfo-4,1-phenylene)-2,1-diazenediyl))bis(4-amino-5-hydroxy-1,3-naphthalenedisulfonic acid)6,6'-[1,2-Ethenediylbis[(3-sulfo-4,1-phenylene)-2,1-diazenediyl]]bis[4-amino-5-hydroxy-1,3-naphthalenedisulfonic acid]DTXSID5070026TWBAPOAFCXPIPX-UHFFFAOYSA-NNCI60_0030756,6'-{Ethene-1,2-diylbis[(3-sulfo-4,1-phenylene)diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid)6,6a(2)-[1,2-Ethenediylbis[(3-sulfo-4,1-phenylene)-2,1-diazenediyl]]bis[4-amino-5-hydroxy-1,3-naphthalenedisulfonic acid]
Database identifiers
- CAS
63957-60-8- PubChem CID
- 174012
- DTXSID
DTXSID5070026- EC Number
- 264-578-8
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 518 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 26
- Rotatable bonds
- 12
- Heavy atoms
- 66
- Formal charge
- 0
- Complexity
- 2,370
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,3-Naphthalenedisulfonic acid, 6,6'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)-2,1-diazenediyl]]bis[4-amino-5-hydroxy-: INACTIVE
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Compound notes
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